2020-02-09 14:04:10 +01:00
|
|
|
# Molecule : Methylenecyclopropene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-09-09 13:31:44 +02:00
|
|
|
# method : TBE,aug-cc-pVTZ
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-02-09 14:04:10 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-03-27 14:35:01 +01:00
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.28 85.4 0.011 false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 93.6 0.005 false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 93.3 _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 92.8 0.224 true
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.49 97.2 _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.6 _ false
|
